4-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 604599
• 分子式: C17H31N5OS
• 平均质量: 353.52594
• 单一同位素质量: 353.22493164
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCCSC)CCC1)C
• Canonical SMILES: CSCCCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H31N5OS/c1-20-16(14-22-8-10-23-11-9-22)18-19-17(20)15-5-3-6-21(13-15)7-4-12-24-2/h15H,3-14H2,1-2H3
• InChIKey: AJPWOIWCHJYZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[3-(methylthio)propyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.56916
• LogD (pH = 7.4): -0.8948217
• Log P: 0.6878973
• 摩尔折射率: 102.9202 cm^3
• 极化性: 39.07494 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.91
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7